Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4408 (TID: 100009), and it has 179 rows and 63 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

65 features

pXC50 (target)numeric123 unique values
0 missing
molecule_id (row identifier)nominal179 unique values
0 missing
GATS1snumeric121 unique values
0 missing
MATS2inumeric131 unique values
0 missing
ATSC7enumeric141 unique values
0 missing
ATSC8enumeric136 unique values
0 missing
P_VSA_m_3numeric40 unique values
0 missing
SpAD_EA.dm.numeric62 unique values
0 missing
CATS2D_04_APnumeric4 unique values
0 missing
ATSC5enumeric134 unique values
0 missing
SpDiam_EA.ed.numeric66 unique values
0 missing
Eig01_EA.bo.numeric35 unique values
0 missing
SM11_AEA.ri.numeric35 unique values
0 missing
SpDiam_EA.bo.numeric36 unique values
0 missing
SpMax_EA.bo.numeric35 unique values
0 missing
Eig01_EAnumeric53 unique values
0 missing
SM09_AEA.bo.numeric53 unique values
0 missing
SpDiam_EAnumeric53 unique values
0 missing
SpMax_EAnumeric53 unique values
0 missing
CATS2D_03_APnumeric3 unique values
0 missing
Eig01_AEA.bo.numeric45 unique values
0 missing
SpMax_AEA.bo.numeric45 unique values
0 missing
SsNH2numeric81 unique values
0 missing
MATS7snumeric138 unique values
0 missing
ATSC7snumeric159 unique values
0 missing
N.070numeric2 unique values
0 missing
nArNHRnumeric2 unique values
0 missing
GATS7enumeric144 unique values
0 missing
GATS7inumeric143 unique values
0 missing
DELSnumeric160 unique values
0 missing
ATSC8snumeric159 unique values
0 missing
SsFnumeric40 unique values
0 missing
ATSC2enumeric135 unique values
0 missing
ATSC6enumeric146 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
N.069numeric2 unique values
0 missing
nArNH2numeric2 unique values
0 missing
NsNH2numeric3 unique values
0 missing
P_VSA_MR_2numeric53 unique values
0 missing
SpDiam_AEA.ed.numeric73 unique values
0 missing
SpMax4_Bh.s.numeric80 unique values
0 missing
ATSC3enumeric145 unique values
0 missing
Eig01_AEA.ri.numeric61 unique values
0 missing
Eig01_EA.ed.numeric58 unique values
0 missing
SM10_AEA.dm.numeric58 unique values
0 missing
SM11_EA.ed.numeric101 unique values
0 missing
SM12_EA.ed.numeric97 unique values
0 missing
SM13_EA.ed.numeric91 unique values
0 missing
SM14_EA.ed.numeric90 unique values
0 missing
SM15_EA.ed.numeric89 unique values
0 missing
SpMax_AEA.ri.numeric61 unique values
0 missing
SpMax_EA.ed.numeric58 unique values
0 missing
ATSC6snumeric159 unique values
0 missing
GATS7snumeric147 unique values
0 missing
P_VSA_LogP_3numeric39 unique values
0 missing
P_VSA_MR_6numeric82 unique values
0 missing
ATS2snumeric142 unique values
0 missing
SpMAD_EA.dm.numeric101 unique values
0 missing
SpDiam_AEA.ri.numeric90 unique values
0 missing
AACnumeric119 unique values
0 missing
IC0numeric119 unique values
0 missing
GATS8inumeric135 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
179
Number of instances (rows) of the dataset.
NumberOfFeatures
65
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
64
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
ClassEntropy
Entropy of the target attribute values.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
0.36
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.21
Second quartile (Median) of kurtosis among attributes of the numeric type.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MeanSkewnessOfNumericAtts
0.51
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.14
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.69
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.47
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.02
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.39
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
19.84
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.06
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxMeansOfNumericAtts
66.84
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
0.55
Third quartile of kurtosis among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
98.46
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
10.86
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.13
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.54
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.06
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.1
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.73
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
42.72
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.11
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.02
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.58
First quartile of means among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanKurtosisOfNumericAtts
0.16
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanMeansOfNumericAtts
11.61
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.26
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.16
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.17
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4408
0 runs - estimation_procedure: 50 times Clustering
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